# Copyright Dechin CHEN 2025

# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at

#     http://www.apache.org/licenses/LICENSE-2.0

# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.

import Xponge
import Xponge.forcefield.amber.ff14sb 
C = Xponge.load_pdb("mol/2lfm_pdbfixer.pdb", ignore_hydrogen=False, ignore_unknown_name=True)
C.add_missing_atoms()
Xponge.save_sponge_input(C, "mol/2lfm")
